N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 390216
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cn(nc2)C)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C18H25N7O2/c1-3-20-18(27)15-7-14(23-17(26)13-8-22-24(2)9-13)11-25(15)10-12-5-4-6-21-16(12)19/h4-6,8-9,14-15H,3,7,10-11H2,1-2H3,(H2,19,21)(H,20,27)(H,23,26)/t14-,15-/m0/s1
• InChIKey: SYBTVRUZIWKOQD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• 别名: (4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.500146
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6328727
• LogD (pH = 7.4): -0.84394616
• Log P: -0.82191813
• 摩尔折射率: 114.2892 cm^3
• 极化性: 38.348885 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.69
• LOG S: -1.77
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 6